(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C22H23N3O7 — CID 2493582

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOCCn1c(C)cc(/C=C(\C#N)C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1C
InChIInChI=1S/C22H23N3O7/c1-14-6-16(15(2)24(14)4-5-29-3)7-17(10-23)22(26)31-12-19-9-20(25(27)28)8-18-11-30-13-32-21(18)19/h6-9H,4-5,11-13H2,1-3H3/b17-7+
InChIKeyFHEIKRWUSUNTBG-REZTVBANSA-N
MW441.44 g/mol
LogP3.18
Rot. Bonds8

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 2493582) has the molecular formula C22H23N3O7 and a molecular weight of 441.44 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID2493582
Molecular FormulaC22H23N3O7
Molecular Weight441.44 g/mol
Exact Mass441.15
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOCCn1c(C)cc(/C=C(\C#N)C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1C
InChIInChI=1S/C22H23N3O7/c1-14-6-16(15(2)24(14)4-5-29-3)7-17(10-23)22(26)31-12-19-9-20(25(27)28)8-18-11-30-13-32-21(18)19/h6-9H,4-5,11-13H2,1-3H3/b17-7+
InChIKeyFHEIKRWUSUNTBG-REZTVBANSA-N
XLogP3.18
TPSA125.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-nitrophenyl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819119
[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 4828987
(4-propan-2-ylphenyl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7769619
[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7769563
[2-oxo-2-(propylamino)ethyl] 2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 71954387
[(1R)-1-cyanoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7769493
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 43023284
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7252409
1,3-benzothiazol-2-ylmethyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7252337
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7769423
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525
cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019718

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 2493582) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is COCCn1c(C)cc(/C=C(\C#N)C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1C.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is FHEIKRWUSUNTBG-REZTVBANSA-N. The full InChI is InChI=1S/C22H23N3O7/c1-14-6-16(15(2)24(14)4-5-29-3)7-17(10-23)22(26)31-12-19-9-20(25(27)28)8-18-11-30-13-32-21(18)19/h6-9H,4-5,11-13H2,1-3H3/b17-7+.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 441.44 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 2493582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).